NP-MRD: Showing NP-Card for alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+ (NP0032096)

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Record Information

Version

2.0

Created at

2021-06-19 22:59:25 UTC

Updated at

2021-06-30 00:01:05 UTC

NP-MRD ID

NP0032096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+

Provided By

JEOL Database JEOL Logo

Description

alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+ is found in Zea mays L. alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+ was first documented in 2006 (Allerdings, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100593D          

 96100  0  0  0  0            999 V2000
    2.5132   -3.7671    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -4.0305    2.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0505   -4.2384    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -4.4947   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -4.3809   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -4.8904   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -4.7410   -3.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7403   -4.0619   -4.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -3.6342   -5.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3173    5.8207   -5.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    4.2093   -3.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3944    2.7968   -3.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    2.5132   -3.7671    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -4.0305    2.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100593D          

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 31 77  1  0  0  0  0
 47 92  1  6  0  0  0
 16 64  1  6  0  0  0
 14 62  1  1  0  0  0
 12 61  1  6  0  0  0
 48 93  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 15 63  1  0  0  0  0
 50 95  1  0  0  0  0
 49 94  1  0  0  0  0
  4 56  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 52 96  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  0  0  0  0
 18 65  1  6  0  0  0
 21 68  1  1  0  0  0
 22 69  1  0  0  0  0
 23 70  1  6  0  0  0
 24 71  1  0  0  0  0
 25 72  1  1  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@]2([H])O[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O21/c1-44-15-6-11(2-4-12(15)33)3-5-18(36)45-10-17-22(40)26(28(43)48-17)51-31-27(20(38)14(35)9-47-31)52-30-24(42)25(21(39)16(7-32)49-30)50-29-23(41)19(37)13(34)8-46-29/h2-6,13-14,16-17,19-35,37-43H,7-10H2,1H3/b5-3+/t13-,14-,16+,17+,19+,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+/m1/s1

> <INCHI_KEY>
GHQIGZWGIPZGMR-PJAFNNBVSA-N

> <FORMULA>
C31H44O21

> <MOLECULAR_WEIGHT>
752.672

> <EXACT_MASS>
752.237508437

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.38702491385054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.7813871983333316

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.247773734957027

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.849443919103319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245330572696

> <JCHEM_POLAR_SURFACE_AREA>
322.67

> <JCHEM_REFRACTIVITY>
163.28760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    2.5132   -3.7671    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -4.0305    2.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -4.2850    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -4.2384    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -4.4947   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -4.3809   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -4.8904   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -4.7410   -3.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -5.1895   -4.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -4.0619   -4.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -3.6342   -5.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2404   -5.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1360   -2.2741   -5.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.0296   -4.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5496   -0.4794   -4.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -0.0965   -4.9466 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8028    0.8978   -3.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    1.8478   -4.4861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3872    2.5524   -5.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    3.5902   -5.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    4.7026   -4.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3173    5.8207   -5.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    4.2093   -3.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8092    5.1191   -2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    2.7968   -3.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1053    2.3912   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.5791   -1.6417 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9898    0.4100   -1.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.3106   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6828    0.1720   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.0066   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.2378    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3953    0.8937    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.1068   -0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2600   -0.0027    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.1356    1.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7779   -0.8632    2.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.1500    3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -0.1765    3.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5518    0.8946    4.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -0.4137    2.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9804   -0.8192    2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.4888    1.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5252   -1.6230    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.1569   -1.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0253    0.8605   -2.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.1068   -5.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4060   -1.4785   -4.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -4.7922   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -4.8528    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -4.5917    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -4.6098    2.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -3.6211    3.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -2.8465    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -4.6165    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -3.9850    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -3.8434   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -5.4432   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -4.3687   -6.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -3.6137   -6.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.9545   -6.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.2116   -3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809   -1.0792   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.3917   -5.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.2999   -4.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    3.9767   -6.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    3.1513   -4.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    5.0839   -3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    6.4550   -4.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    4.2379   -4.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    4.7570   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.8155   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.1867   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -1.3504   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.2373    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -0.3945    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.4178   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.1224    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.7816    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9923   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.9954    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.2524    4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.1187    2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -1.0721    4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.6862    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    0.5193    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043   -1.1985    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -2.4513    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795   -0.8950   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.9994   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    1.4857   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.7295   -5.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.6760   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -4.9849   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -5.0877    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -4.4224    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
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 37 38  1  0
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 47 48  1  0
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 36 35  1  0
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 51 50  1  0
 27 28  1  0
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 49  5  1  0
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  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 45 46  1  0
 51 52  1  0
 34 35  1  0
  5  6  1  0
 43 44  1  0
  6  7  2  0
 30 31  1  0
  7  8  1  0
 41 42  1  0
  8 10  1  0
 10 11  1  0
 27 26  1  0
  8  9  2  0
 39 41  1  0
 41 43  1  0
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 47 16  1  0
 16 14  1  0
 14 13  1  0
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 18 17  1  0
 40 85  1  0
 39 84  1  1
 36 81  1  6
 38 82  1  0
 38 83  1  0
 43 88  1  1
 44 89  1  0
 41 86  1  6
 42 87  1  0
 33 79  1  0
 32 78  1  1
 27 73  1  1
 30 75  1  0
 30 76  1  0
 29 74  1  6
 45 90  1  1
 46 91  1  0
 34 80  1  6
 31 77  1  0
 47 92  1  6
 16 64  1  6
 14 62  1  1
 12 61  1  6
 48 93  1  0
 11 59  1  0
 11 60  1  0
 15 63  1  0
 50 95  1  0
 49 94  1  0
  4 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 52 96  1  0
  6 57  1  0
  7 58  1  0
 18 65  1  6
 21 68  1  1
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 23 70  1  6
 24 71  1  0
 25 72  1  1
 20 66  1  0
 20 67  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.513  -3.767   2.767  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.116  -4.030   2.837  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.477  -4.285   1.651  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.050  -4.238   0.379  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.269  -4.495  -0.761  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.822  -4.381  -2.115  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.008  -4.890  -2.484  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.581  -4.741  -3.841  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.679  -5.189  -4.130  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.740  -4.062  -4.652  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.254  -3.634  -5.920  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.888  -2.240  -5.863  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.136  -2.274  -5.139  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.280  -1.030  -4.454  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.550  -0.479  -4.756  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.165  -0.097  -4.947  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.803   0.898  -3.973  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.855   1.848  -4.486  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.387   2.552  -5.610  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.298   3.590  -5.235  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.575   4.703  -4.469  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.317   5.821  -5.328  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.240   4.209  -3.904  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.809   5.119  -2.878  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.394   2.797  -3.343  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.105   2.391  -2.820  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.224   1.579  -1.642  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.990   0.410  -1.907  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.320  -0.311  -0.693  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.683   0.172  -0.183  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.669  -0.007  -1.198  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.210  -0.238   0.381  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.395   0.894   1.241  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.159  -0.107  -0.307  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.260  -0.003   0.622  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.399  -1.136   1.483  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.778  -0.863   2.740  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.447   0.150   3.498  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.916  -0.177   3.750  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.552   0.895   4.448  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.626  -0.414   2.419  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.980  -0.819   2.677  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.892  -1.489   1.621  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.525  -1.623   0.338  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.196   1.157  -1.194  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.025   0.861  -2.340  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.064  -1.107  -5.237  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.406  -1.478  -4.023  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.093  -4.792  -0.614  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.669  -4.853   0.653  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.884  -4.592   1.767  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.484  -4.610   2.996  0.00  0.00           O+0
HETATM   53  H   UNK     0       2.876  -3.621   3.789  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.711  -2.846   2.208  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.055  -4.617   2.338  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.098  -3.985   0.248  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.201  -3.843  -2.829  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.641  -5.443  -1.799  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.967  -4.369  -6.311  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.401  -3.614  -6.607  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.155  -1.954  -6.890  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.222  -1.212  -3.377  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.181  -1.079  -4.323  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.501   0.392  -5.871  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.977   1.300  -4.846  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.759   3.977  -6.150  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.093   3.151  -4.621  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.231   5.084  -3.678  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.804   6.455  -4.791  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.457   4.238  -4.673  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.030   4.757  -2.536  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.125   2.816  -2.523  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.706   2.187  -0.867  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.420  -1.350  -1.024  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.674   1.237   0.066  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.995  -0.395   0.699  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.316   0.418  -2.008  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.278  -1.122   1.020  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.255   0.782   1.965  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.341  -0.992  -0.932  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.899  -1.995   1.031  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.923   0.252   4.454  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.341   1.119   2.994  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.999  -1.072   4.377  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.508   0.686   4.417  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.702   0.519   1.847  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.304  -1.198   1.835  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.000  -2.451   2.135  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.180  -0.895  -0.219  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.684   1.999  -0.691  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.741   1.486  -3.035  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.301  -0.730  -5.924  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.310  -0.676  -3.470  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.714  -4.985  -1.487  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.724  -5.088   0.769  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.767  -4.422   3.633  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1                                                       
CONECT    3   51    4    2                                                  
CONECT    4    5    3   56                                                  
CONECT    5   49    4    6                                                  
CONECT    6    5    7   57                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   10   59   60                                             
CONECT   12   13   47   11   61                                             
CONECT   13   12   14                                                       
CONECT   14   15   16   13   62                                             
CONECT   15   14   63                                                       
CONECT   16   17   47   14   64                                             
CONECT   17   16   18                                                       
CONECT   18   25   19   17   65                                             
CONECT   19   20   18                                                       
CONECT   20   21   19   66   67                                             
CONECT   21   23   20   22   68                                             
CONECT   22   21   69                                                       
CONECT   23   25   21   24   70                                             
CONECT   24   23   71                                                       
CONECT   25   18   23   26   72                                             
CONECT   26   27   25                                                       
CONECT   27   45   28   26   73                                             
CONECT   28   27   29                                                       
CONECT   29   28   32   30   74                                             
CONECT   30   31   29   75   76                                             
CONECT   31   30   77                                                       
CONECT   32   34   29   33   78                                             
CONECT   33   32   79                                                       
CONECT   34   32   45   35   80                                             
CONECT   35   36   34                                                       
CONECT   36   35   43   37   81                                             
CONECT   37   38   36                                                       
CONECT   38   37   39   82   83                                             
CONECT   39   38   41   40   84                                             
CONECT   40   39   85                                                       
CONECT   41   42   39   43   86                                             
CONECT   42   41   87                                                       
CONECT   43   44   41   36   88                                             
CONECT   44   43   89                                                       
CONECT   45   34   27   46   90                                             
CONECT   46   45   91                                                       
CONECT   47   12   48   16   92                                             
CONECT   48   47   93                                                       
CONECT   49   50    5   94                                                  
CONECT   50   51   49   95                                                  
CONECT   51    3   50   52                                                  
CONECT   52   51   96                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   50                                                            
CONECT   96   52                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
    2.5132   -3.7671    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -4.0305    2.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -4.2850    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -4.2384    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -4.4947   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -4.3809   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -4.8904   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -4.7410   -3.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -5.1895   -4.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -4.0619   -4.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -3.6342   -5.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2404   -5.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1360   -2.2741   -5.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.0296   -4.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5496   -0.4794   -4.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -0.0965   -4.9466 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8028    0.8978   -3.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    1.8478   -4.4861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3872    2.5524   -5.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    3.5902   -5.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    4.7026   -4.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3173    5.8207   -5.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    4.2093   -3.9040 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8092    5.1191   -2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    2.7968   -3.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1053    2.3912   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.5791   -1.6417 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9898    0.4100   -1.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.3106   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6828    0.1720   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.0066   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.2378    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3953    0.8937    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.1068   -0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2600   -0.0027    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.1356    1.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7779   -0.8632    2.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.1500    3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -0.1765    3.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5518    0.8946    4.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -0.4137    2.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9804   -0.8192    2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.4888    1.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5252   -1.6230    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.1569   -1.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0253    0.8605   -2.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.1068   -5.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4060   -1.4785   -4.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -4.7922   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -4.8528    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -4.5917    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -4.6098    2.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -3.6211    3.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -2.8465    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -4.6165    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -3.9850    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -3.8434   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -5.4432   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -4.3687   -6.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -3.6137   -6.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.9545   -6.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.2116   -3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809   -1.0792   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.3917   -5.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.2999   -4.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    3.9767   -6.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    3.1513   -4.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    5.0839   -3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    6.4550   -4.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    4.2379   -4.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    4.7570   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.8155   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.1867   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -1.3504   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.2373    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -0.3945    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.4178   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.1224    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.7816    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9923   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.9954    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.2524    4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.1187    2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -1.0721    4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.6862    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    0.5193    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043   -1.1985    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -2.4513    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795   -0.8950   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.9994   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    1.4857   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.7295   -5.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.6760   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -4.9849   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -5.0877    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -4.4224    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
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 37 38  1  0
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  5  4  2  0
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  2  1  1  0
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  5  6  1  0
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 20 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₂₁

Average Mass

752.6720 Da

Monoisotopic Mass

752.23751 Da

IUPAC Name

[(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@]2([H])O[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C31H44O21/c1-44-15-6-11(2-4-12(15)33)3-5-18(36)45-10-17-22(40)26(28(43)48-17)51-31-27(20(38)14(35)9-47-31)52-30-24(42)25(21(39)16(7-32)49-30)50-29-23(41)19(37)13(34)8-46-29/h2-6,13-14,16-17,19-35,37-43H,7-10H2,1H3/b5-3+/t13-,14-,16+,17+,19+,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+/m1/s1

InChI Key

GHQIGZWGIPZGMR-PJAFNNBVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zea mays L.	JEOL database	Allerdings, E., et al, Phytochemistry 67, 1276 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-3.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	322.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.29 m³·mol⁻¹	ChemAxon
Polarizability	70.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Allerdings, E., et al. (2006). Allerdings, E., et al, Phytochemistry 67, 1276 (2006). Phytochem..

Showing NP-Card for alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+ (NP0032096)

MOL for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

3D MOL for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

3D SDF for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

3D-SDF for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

PDB for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

3D PDB for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

SMILES for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

INCHI for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

Structure for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)

3D Structure for NP0032096 (alpha-D-xylopyranosyl-(1-3)-alpha-L-galactopyranosyl-(1-2)-beta-D-xylopyr+)